REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rz1_1_C DATA FIRST_RESID 2 DATA SEQUENCE DDRLFRNAXG KFATGVTVIT TELNGAVHGX TANAFXSVSL NPKLVLVSIG DATA SEQUENCE EKAKXLEKIQ QSKKYAVNIL SQDQKVLSXN FAGQLEKPVD VQFEELGGLP DATA SEQUENCE VIKDALAQIS CQVVNEVQAG DHTLFIGEVT DIKITEQDPL LFFSGKYHQL DATA SEQUENCE AQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.342 176.300 0.070 0.000 2.045 2 D CA 0.000 54.023 54.000 0.038 0.000 0.868 2 D CB 0.000 40.822 40.800 0.038 0.000 0.688 3 D N 0.799 121.237 120.400 0.063 0.000 2.178 3 D HA -0.070 4.566 4.640 -0.007 0.000 0.201 3 D C 1.739 178.124 176.300 0.141 0.000 0.980 3 D CA 0.829 54.894 54.000 0.107 0.000 0.842 3 D CB 0.227 41.071 40.800 0.073 0.000 0.948 3 D HN 0.291 nan 8.370 nan 0.000 0.472 4 R N -0.142 120.410 120.500 0.086 0.000 2.073 4 R HA -0.076 4.260 4.340 -0.007 0.000 0.229 4 R C 2.142 178.477 176.300 0.058 0.000 1.120 4 R CA 0.542 56.679 56.100 0.061 0.000 0.967 4 R CB -0.334 29.987 30.300 0.035 0.000 0.862 4 R HN 0.144 nan 8.270 nan 0.000 0.436 5 L N 0.426 121.691 121.223 0.070 0.000 2.042 5 L HA -0.178 4.158 4.340 -0.007 0.000 0.210 5 L C 1.955 178.883 176.870 0.096 0.000 1.076 5 L CA 1.725 56.604 54.840 0.065 0.000 0.749 5 L CB -0.699 41.400 42.059 0.066 0.000 0.893 5 L HN 0.149 nan 8.230 nan 0.000 0.432 6 F N 0.213 120.159 119.950 -0.007 0.000 2.113 6 F HA -0.164 4.360 4.527 -0.006 0.000 0.297 6 F C 2.601 178.398 175.800 -0.004 0.000 1.103 6 F CA 1.635 59.632 58.000 -0.006 0.000 1.248 6 F CB -0.289 38.708 39.000 -0.004 0.000 0.999 6 F HN -0.016 nan 8.300 nan 0.000 0.475 7 R N 0.095 120.587 120.500 -0.014 0.000 2.096 7 R HA -0.156 4.180 4.340 -0.007 0.000 0.235 7 R C 1.982 178.196 176.300 -0.143 0.000 1.127 7 R CA 1.418 57.454 56.100 -0.108 0.000 0.968 7 R CB -0.461 29.852 30.300 0.023 0.000 0.861 7 R HN 0.286 nan 8.270 nan 0.000 0.440 8 N N 0.693 119.335 118.700 -0.098 0.000 2.084 8 N HA -0.091 4.645 4.740 -0.007 0.000 0.190 8 N C 0.701 176.121 175.510 -0.150 0.000 1.030 8 N CA 1.199 54.178 53.050 -0.119 0.000 0.849 8 N CB -0.448 37.994 38.487 -0.075 0.000 1.012 8 N HN 0.185 nan 8.380 nan 0.000 0.423 12 K N 0.343 120.652 120.400 -0.152 0.000 2.432 12 K HA 0.208 4.524 4.320 -0.007 0.000 0.196 12 K C 0.087 176.863 176.600 0.293 0.000 1.038 12 K CA -0.311 55.968 56.287 -0.013 0.000 0.986 12 K CB -0.080 32.440 32.500 0.032 0.000 0.782 12 K HN 0.344 nan 8.250 nan 0.000 0.485 13 F N 2.158 122.151 119.950 0.071 0.000 2.404 13 F HA 0.322 4.845 4.527 -0.006 0.000 0.359 13 F C 0.158 176.066 175.800 0.180 0.000 1.134 13 F CA -1.497 56.569 58.000 0.110 0.000 1.160 13 F CB 0.216 39.239 39.000 0.039 0.000 1.186 13 F HN -0.061 nan 8.300 nan 0.000 0.526 14 A N 4.471 127.166 122.820 -0.209 0.000 2.445 14 A HA 0.558 4.874 4.320 -0.007 0.000 0.242 14 A C 0.163 177.507 177.584 -0.400 0.000 1.075 14 A CA 0.448 52.399 52.037 -0.144 0.000 0.777 14 A CB -0.032 18.844 19.000 -0.207 0.000 1.013 14 A HN 0.863 nan 8.150 nan 0.000 0.493 15 T N -0.621 113.888 114.554 -0.075 0.000 2.864 15 T HA 0.705 5.051 4.350 -0.007 0.000 0.299 15 T C 0.392 175.154 174.700 0.104 0.000 1.166 15 T CA -0.123 61.973 62.100 -0.006 0.000 1.007 15 T CB 1.163 70.111 68.868 0.132 0.000 1.219 15 T HN 1.352 nan 8.240 nan 0.000 0.506 16 G N -0.203 108.662 108.800 0.109 0.000 2.570 16 G HA2 0.535 4.491 3.960 -0.007 0.000 0.276 16 G HA3 0.535 4.491 3.960 -0.007 0.000 0.276 16 G C -0.901 174.086 174.900 0.144 0.000 1.346 16 G CA -0.617 44.560 45.100 0.128 0.000 1.034 16 G HN 0.964 nan 8.290 nan 0.000 0.512 17 V N -0.126 119.854 119.914 0.111 0.000 2.638 17 V HA 0.634 4.750 4.120 -0.007 0.000 0.306 17 V C 0.242 176.345 176.094 0.015 0.000 1.052 17 V CA -0.374 61.973 62.300 0.079 0.000 0.885 17 V CB 1.524 33.424 31.823 0.128 0.000 0.999 17 V HN 1.194 nan 8.190 nan 0.000 0.424 18 T N 1.210 115.747 114.554 -0.029 0.000 2.930 18 T HA 0.833 5.179 4.350 -0.007 0.000 0.290 18 T C -0.882 173.764 174.700 -0.089 0.000 1.052 18 T CA -0.788 61.250 62.100 -0.103 0.000 1.017 18 T CB 2.008 70.739 68.868 -0.228 0.000 1.137 18 T HN 0.342 nan 8.240 nan 0.000 0.511 19 V N 2.607 122.440 119.914 -0.135 0.000 2.417 19 V HA 0.432 4.548 4.120 -0.007 0.000 0.291 19 V C -0.301 175.679 176.094 -0.191 0.000 1.024 19 V CA -1.066 61.118 62.300 -0.193 0.000 0.861 19 V CB 1.414 33.016 31.823 -0.368 0.000 0.985 19 V HN 0.787 nan 8.190 nan 0.000 0.436 20 I N 4.764 125.240 120.570 -0.157 0.000 2.371 20 I HA 0.419 4.585 4.170 -0.007 0.000 0.290 20 I C 0.633 176.677 176.117 -0.122 0.000 1.028 20 I CA 0.242 61.475 61.300 -0.112 0.000 1.345 20 I CB 1.296 39.222 38.000 -0.123 0.000 1.407 20 I HN 0.789 nan 8.210 nan 0.000 0.501 21 T N 1.784 116.297 114.554 -0.070 0.000 2.908 21 T HA 0.760 5.106 4.350 -0.007 0.000 0.290 21 T C -0.201 174.484 174.700 -0.024 0.000 1.034 21 T CA -0.719 61.333 62.100 -0.080 0.000 1.010 21 T CB 2.733 71.537 68.868 -0.107 0.000 1.068 21 T HN 0.621 nan 8.240 nan 0.000 0.481 22 T N -0.206 114.324 114.554 -0.039 0.000 2.762 22 T HA 0.498 4.844 4.350 -0.007 0.000 0.301 22 T C -2.088 172.593 174.700 -0.032 0.000 1.299 22 T CA -0.644 61.444 62.100 -0.019 0.000 1.005 22 T CB 2.075 70.942 68.868 -0.001 0.000 1.377 22 T HN 0.826 nan 8.240 nan 0.000 0.504 23 E N 1.865 122.053 120.200 -0.021 0.000 2.224 23 E HA 0.572 4.918 4.350 -0.007 0.000 0.265 23 E C -1.889 174.727 176.600 0.026 0.000 0.878 23 E CA -0.663 55.726 56.400 -0.017 0.000 0.759 23 E CB 1.655 31.317 29.700 -0.064 0.000 1.164 23 E HN 0.408 nan 8.360 nan 0.000 0.414 24 L N 4.375 125.649 121.223 0.086 0.000 2.408 24 L HA 0.405 4.740 4.340 -0.007 0.000 0.268 24 L C -0.686 176.221 176.870 0.063 0.000 0.986 24 L CA -0.255 54.622 54.840 0.061 0.000 0.820 24 L CB 1.486 43.570 42.059 0.041 0.000 1.303 24 L HN 0.584 nan 8.230 nan 0.000 0.411 25 N N 3.992 122.709 118.700 0.029 0.000 2.714 25 N HA -0.215 4.521 4.740 -0.007 0.000 0.252 25 N C 0.997 176.518 175.510 0.019 0.000 1.014 25 N CA 1.370 54.435 53.050 0.024 0.000 0.735 25 N CB -1.105 37.401 38.487 0.032 0.000 0.924 25 N HN 1.185 nan 8.380 nan 0.000 0.540 26 G N -2.132 106.668 108.800 0.001 0.000 2.363 26 G HA2 -0.210 3.745 3.960 -0.007 0.000 0.238 26 G HA3 -0.210 3.745 3.960 -0.007 0.000 0.238 26 G C 0.241 175.112 174.900 -0.048 0.000 1.062 26 G CA 0.799 45.888 45.100 -0.018 0.000 0.629 26 G HN 1.267 nan 8.290 nan 0.000 0.514 27 A N 0.023 122.816 122.820 -0.045 0.000 2.303 27 A HA 0.781 5.097 4.320 -0.007 0.000 0.317 27 A C 0.061 177.483 177.584 -0.270 0.000 1.149 27 A CA 0.068 52.013 52.037 -0.154 0.000 0.822 27 A CB 1.733 20.652 19.000 -0.134 0.000 1.131 27 A HN 1.125 nan 8.150 nan 0.000 0.493 28 V N 4.093 123.751 119.914 -0.426 0.000 2.407 28 V HA 0.329 4.445 4.120 -0.007 0.000 0.278 28 V C -0.260 175.492 176.094 -0.570 0.000 1.037 28 V CA -0.334 61.678 62.300 -0.481 0.000 0.900 28 V CB 0.748 32.123 31.823 -0.747 0.000 0.983 28 V HN 0.887 nan 8.190 nan 0.000 0.459 29 H N 2.848 121.843 119.070 -0.124 0.000 2.572 29 H HA 0.728 5.280 4.556 -0.006 0.000 0.359 29 H C 0.204 175.515 175.328 -0.028 0.000 1.134 29 H CA -0.214 55.821 56.048 -0.022 0.000 1.187 29 H CB 2.555 32.304 29.762 -0.022 0.000 1.597 29 H HN 0.813 nan 8.280 nan 0.000 0.524 33 A N 2.764 125.586 122.820 0.003 0.000 2.449 33 A HA 0.800 5.116 4.320 -0.007 0.000 0.302 33 A C 0.456 178.064 177.584 0.041 0.000 1.048 33 A CA -0.781 51.273 52.037 0.028 0.000 0.708 33 A CB 1.084 20.108 19.000 0.040 0.000 1.274 33 A HN 0.779 nan 8.150 nan 0.000 0.410 34 N N 0.739 119.483 118.700 0.073 0.000 2.166 34 N HA 0.148 4.884 4.740 -0.007 0.000 0.213 34 N C 0.297 175.930 175.510 0.205 0.000 1.222 34 N CA 0.660 53.789 53.050 0.132 0.000 0.900 34 N CB 0.639 39.194 38.487 0.113 0.000 1.055 34 N HN 0.655 nan 8.380 nan 0.000 0.515 35 A N 0.921 123.847 122.820 0.178 0.000 3.004 35 A HA 0.477 4.793 4.320 -0.007 0.000 0.286 35 A C -0.893 176.833 177.584 0.237 0.000 1.632 35 A CA -0.533 51.608 52.037 0.173 0.000 1.339 35 A CB -1.163 17.903 19.000 0.110 0.000 1.136 35 A HN 0.430 nan 8.150 nan 0.000 0.577 39 V N 2.487 122.352 119.914 -0.083 0.000 2.870 39 V HA 0.525 4.641 4.120 -0.007 0.000 0.232 39 V C 0.894 176.974 176.094 -0.024 0.000 1.161 39 V CA 0.881 63.151 62.300 -0.049 0.000 1.204 39 V CB 0.720 32.526 31.823 -0.028 0.000 1.003 39 V HN 0.801 nan 8.190 nan 0.000 0.499 40 S N -1.226 114.468 115.700 -0.010 0.000 2.548 40 S HA 0.513 4.979 4.470 -0.007 0.000 0.286 40 S C -0.079 174.523 174.600 0.004 0.000 1.098 40 S CA -0.442 57.757 58.200 -0.001 0.000 0.930 40 S CB 2.015 65.217 63.200 0.003 0.000 1.070 40 S HN 0.145 nan 8.310 nan 0.000 0.480 41 L N 3.363 124.589 121.223 0.005 0.000 2.200 41 L HA 0.544 4.880 4.340 -0.007 0.000 0.200 41 L C -0.067 176.808 176.870 0.009 0.000 1.072 41 L CA 1.219 56.064 54.840 0.008 0.000 0.787 41 L CB -0.167 41.897 42.059 0.008 0.000 0.957 41 L HN 0.661 nan 8.230 nan 0.000 0.459 42 N N 1.203 119.907 118.700 0.007 0.000 2.573 42 N HA 0.366 5.101 4.740 -0.007 0.000 0.262 42 N C -2.426 173.088 175.510 0.006 0.000 1.029 42 N CA -0.864 52.190 53.050 0.007 0.000 0.882 42 N CB 1.295 39.785 38.487 0.006 0.000 1.204 42 N HN 0.176 nan 8.380 nan 0.000 0.519 43 P HA 0.269 nan 4.420 nan 0.000 0.279 43 P C -0.514 176.793 177.300 0.011 0.000 1.282 43 P CA -0.429 62.676 63.100 0.009 0.000 0.788 43 P CB 1.506 33.211 31.700 0.009 0.000 1.139 44 K N 0.665 121.072 120.400 0.012 0.000 2.262 44 K HA 0.352 4.668 4.320 -0.007 0.000 0.288 44 K C -0.288 176.324 176.600 0.021 0.000 1.090 44 K CA -0.014 56.283 56.287 0.016 0.000 0.918 44 K CB -0.334 32.176 32.500 0.017 0.000 1.139 44 K HN 0.322 nan 8.250 nan 0.000 0.462 45 L N 2.358 123.594 121.223 0.023 0.000 2.354 45 L HA 0.669 5.005 4.340 -0.007 0.000 0.269 45 L C -0.493 176.397 176.870 0.034 0.000 1.005 45 L CA -1.258 53.602 54.840 0.033 0.000 0.819 45 L CB 1.863 43.940 42.059 0.030 0.000 1.311 45 L HN 0.195 nan 8.230 nan 0.000 0.423 46 V N 2.288 122.244 119.914 0.071 0.000 3.130 46 V HA 0.620 4.736 4.120 -0.007 0.000 0.310 46 V C -1.262 174.917 176.094 0.141 0.000 1.158 46 V CA -0.590 61.755 62.300 0.074 0.000 1.029 46 V CB 3.200 35.153 31.823 0.217 0.000 1.057 46 V HN 0.617 nan 8.190 nan 0.000 0.436 47 L N 3.130 124.398 121.223 0.075 0.000 2.445 47 L HA 0.915 5.251 4.340 -0.007 0.000 0.262 47 L C -1.805 175.173 176.870 0.179 0.000 0.974 47 L CA -0.410 54.514 54.840 0.140 0.000 0.822 47 L CB 2.119 44.197 42.059 0.031 0.000 1.339 47 L HN 0.537 nan 8.230 nan 0.000 0.409 48 V N 2.474 122.506 119.914 0.196 0.000 3.007 48 V HA 0.714 4.830 4.120 -0.007 0.000 0.311 48 V C -1.025 175.156 176.094 0.146 0.000 1.120 48 V CA -0.171 62.227 62.300 0.164 0.000 0.980 48 V CB 2.600 34.431 31.823 0.012 0.000 1.033 48 V HN 0.836 nan 8.190 nan 0.000 0.429 49 S N 5.398 121.193 115.700 0.158 0.000 2.552 49 S HA 0.758 5.223 4.470 -0.007 0.000 0.314 49 S C -1.108 173.667 174.600 0.292 0.000 1.099 49 S CA -0.477 57.841 58.200 0.197 0.000 1.070 49 S CB 0.797 64.078 63.200 0.135 0.000 0.998 49 S HN 0.555 nan 8.310 nan 0.000 0.474 50 I N 3.827 124.572 120.570 0.293 0.000 2.465 50 I HA 0.456 4.622 4.170 -0.007 0.000 0.291 50 I C 0.946 176.996 176.117 -0.112 0.000 1.014 50 I CA -0.675 60.727 61.300 0.170 0.000 1.093 50 I CB 1.918 40.042 38.000 0.207 0.000 1.267 50 I HN 0.758 nan 8.210 nan 0.000 0.431 51 G N 3.675 112.210 108.800 -0.441 0.000 2.432 51 G HA2 0.073 4.029 3.960 -0.007 0.000 0.239 51 G HA3 0.073 4.029 3.960 -0.007 0.000 0.239 51 G C 0.937 175.649 174.900 -0.314 0.000 1.291 51 G CA -0.247 44.360 45.100 -0.821 0.000 0.863 51 G HN 0.899 nan 8.290 nan 0.000 0.560 52 E N 1.245 121.292 120.200 -0.255 0.000 2.160 52 E HA -0.192 4.154 4.350 -0.007 0.000 0.195 52 E C 1.450 178.012 176.600 -0.063 0.000 0.991 52 E CA 1.166 57.504 56.400 -0.102 0.000 0.810 52 E CB -0.037 29.623 29.700 -0.066 0.000 0.742 52 E HN 0.563 nan 8.360 nan 0.000 0.466 53 K N 0.576 120.933 120.400 -0.071 0.000 2.404 53 K HA 0.246 4.562 4.320 -0.007 0.000 0.194 53 K C 0.124 176.706 176.600 -0.031 0.000 1.023 53 K CA 0.146 56.410 56.287 -0.038 0.000 1.094 53 K CB 0.731 33.215 32.500 -0.027 0.000 0.841 53 K HN 0.128 nan 8.250 nan 0.000 0.523 54 A N 2.019 124.815 122.820 -0.041 0.000 2.328 54 A HA 0.195 4.511 4.320 -0.007 0.000 0.284 54 A C -0.009 177.563 177.584 -0.020 0.000 1.160 54 A CA -0.467 51.555 52.037 -0.024 0.000 0.818 54 A CB 0.333 19.318 19.000 -0.025 0.000 1.087 54 A HN 0.127 nan 8.150 nan 0.000 0.504 58 E N 1.237 121.431 120.200 -0.009 0.000 2.085 58 E HA -0.250 4.096 4.350 -0.007 0.000 0.194 58 E C 1.160 177.716 176.600 -0.073 0.000 0.994 58 E CA 1.376 57.763 56.400 -0.020 0.000 0.801 58 E CB -0.344 29.339 29.700 -0.028 0.000 0.743 58 E HN 0.472 nan 8.360 nan 0.000 0.453 59 K N 0.839 121.160 120.400 -0.133 0.000 2.063 59 K HA -0.066 4.250 4.320 -0.007 0.000 0.208 59 K C 2.406 178.916 176.600 -0.150 0.000 1.048 59 K CA 1.189 57.374 56.287 -0.169 0.000 0.928 59 K CB -0.371 31.978 32.500 -0.250 0.000 0.713 59 K HN 0.333 nan 8.250 nan 0.000 0.442 60 I N 1.157 121.588 120.570 -0.230 0.000 2.406 60 I HA -0.221 3.945 4.170 -0.007 0.000 0.249 60 I C 2.499 178.492 176.117 -0.207 0.000 1.122 60 I CA 0.850 61.956 61.300 -0.323 0.000 1.431 60 I CB -0.281 37.260 38.000 -0.764 0.000 1.087 60 I HN 0.195 nan 8.210 nan 0.000 0.424 61 Q N 0.468 120.209 119.800 -0.100 0.000 2.152 61 Q HA -0.276 4.060 4.340 -0.007 0.000 0.206 61 Q C 2.194 178.217 176.000 0.038 0.000 0.985 61 Q CA 1.653 57.507 55.803 0.083 0.000 0.863 61 Q CB -0.064 28.757 28.738 0.138 0.000 0.904 61 Q HN 0.613 nan 8.270 nan 0.000 0.422 62 Q N -0.497 119.299 119.800 -0.006 0.000 2.061 62 Q HA -0.076 4.259 4.340 -0.007 0.000 0.195 62 Q C 2.316 178.312 176.000 -0.007 0.000 0.967 62 Q CA 1.438 57.238 55.803 -0.006 0.000 0.829 62 Q CB 0.020 28.746 28.738 -0.020 0.000 0.900 62 Q HN 0.352 nan 8.270 nan 0.000 0.450 63 S N 0.470 116.156 115.700 -0.024 0.000 2.423 63 S HA -0.082 4.383 4.470 -0.007 0.000 0.231 63 S C 0.832 175.428 174.600 -0.006 0.000 1.014 63 S CA 0.519 58.709 58.200 -0.017 0.000 0.965 63 S CB 0.039 63.225 63.200 -0.024 0.000 0.785 63 S HN 0.170 nan 8.310 nan 0.000 0.495 64 K N 0.771 121.172 120.400 0.002 0.000 3.130 64 K HA -0.179 4.137 4.320 -0.007 0.000 0.282 64 K C -0.177 176.437 176.600 0.024 0.000 1.145 64 K CA 1.700 58.006 56.287 0.032 0.000 0.831 64 K CB -2.050 30.473 32.500 0.038 0.000 1.226 64 K HN 0.918 nan 8.250 nan 0.000 0.478 65 K N -0.750 119.656 120.400 0.010 0.000 2.509 65 K HA 0.638 4.954 4.320 -0.007 0.000 0.266 65 K C -0.646 175.993 176.600 0.065 0.000 0.987 65 K CA -1.059 55.215 56.287 -0.021 0.000 0.868 65 K CB 2.143 34.610 32.500 -0.054 0.000 1.421 65 K HN 0.020 nan 8.250 nan 0.000 0.444 66 Y N -2.581 117.683 120.300 -0.061 0.000 2.641 66 Y HA 0.706 5.252 4.550 -0.007 0.000 0.333 66 Y C -2.030 173.844 175.900 -0.043 0.000 1.174 66 Y CA -1.158 56.899 58.100 -0.071 0.000 1.057 66 Y CB 1.010 39.413 38.460 -0.096 0.000 1.322 66 Y HN 0.875 nan 8.280 nan 0.000 0.457 67 A N 1.512 124.406 122.820 0.123 0.000 2.356 67 A HA 0.846 5.162 4.320 -0.007 0.000 0.323 67 A C -1.596 176.060 177.584 0.121 0.000 1.119 67 A CA -0.950 51.119 52.037 0.054 0.000 0.790 67 A CB 1.552 20.549 19.000 -0.005 0.000 1.273 67 A HN 0.828 nan 8.150 nan 0.000 0.452 68 V N 2.870 122.811 119.914 0.045 0.000 2.384 68 V HA 0.321 4.437 4.120 -0.007 0.000 0.287 68 V C -0.511 175.497 176.094 -0.143 0.000 1.020 68 V CA -0.827 61.416 62.300 -0.096 0.000 0.850 68 V CB 1.403 33.063 31.823 -0.272 0.000 0.987 68 V HN 0.843 nan 8.190 nan 0.000 0.436 69 N N 5.541 124.149 118.700 -0.154 0.000 2.511 69 N HA 0.468 5.204 4.740 -0.007 0.000 0.249 69 N C -0.630 174.798 175.510 -0.135 0.000 0.971 69 N CA -0.349 52.629 53.050 -0.120 0.000 0.938 69 N CB 2.218 40.646 38.487 -0.098 0.000 1.131 69 N HN 0.552 nan 8.380 nan 0.000 0.505 70 I N 2.943 123.439 120.570 -0.122 0.000 2.452 70 I HA 0.113 4.279 4.170 -0.007 0.000 0.287 70 I C 0.613 176.703 176.117 -0.045 0.000 1.079 70 I CA -0.244 61.001 61.300 -0.090 0.000 1.387 70 I CB 0.606 38.567 38.000 -0.065 0.000 1.404 70 I HN 0.228 nan 8.210 nan 0.000 0.522 71 L N 6.081 127.288 121.223 -0.027 0.000 2.350 71 L HA 0.273 4.609 4.340 -0.007 0.000 0.275 71 L C 0.812 177.684 176.870 0.003 0.000 1.099 71 L CA -0.284 54.549 54.840 -0.012 0.000 0.808 71 L CB 1.258 43.315 42.059 -0.003 0.000 1.149 71 L HN 0.710 nan 8.230 nan 0.000 0.442 72 S N 1.379 117.076 115.700 -0.005 0.000 2.669 72 S HA 0.109 4.575 4.470 -0.007 0.000 0.270 72 S C 0.708 175.308 174.600 -0.001 0.000 1.225 72 S CA -0.501 57.700 58.200 0.000 0.000 0.991 72 S CB 1.413 64.609 63.200 -0.007 0.000 0.987 72 S HN 0.727 nan 8.310 nan 0.000 0.552 73 Q N -0.078 119.727 119.800 0.007 0.000 2.248 73 Q HA -0.169 4.167 4.340 -0.007 0.000 0.208 73 Q C 0.449 176.436 176.000 -0.022 0.000 0.984 73 Q CA 1.794 57.599 55.803 0.005 0.000 0.875 73 Q CB -0.206 28.539 28.738 0.011 0.000 0.910 73 Q HN 0.714 nan 8.270 nan 0.000 0.433 74 D N -0.501 119.884 120.400 -0.025 0.000 2.340 74 D HA -0.032 4.604 4.640 -0.007 0.000 0.220 74 D C 0.292 176.561 176.300 -0.053 0.000 1.039 74 D CA 0.580 54.558 54.000 -0.036 0.000 0.866 74 D CB 0.290 41.073 40.800 -0.028 0.000 0.913 74 D HN 0.309 nan 8.370 nan 0.000 0.523 75 Q N -0.127 119.637 119.800 -0.060 0.000 2.165 75 Q HA 0.140 4.476 4.340 -0.007 0.000 0.245 75 Q C 1.405 177.337 176.000 -0.112 0.000 0.841 75 Q CA -0.182 55.582 55.803 -0.065 0.000 1.078 75 Q CB 0.922 29.638 28.738 -0.037 0.000 1.169 75 Q HN 0.034 nan 8.270 nan 0.000 0.475 76 K N 0.411 120.702 120.400 -0.183 0.000 2.063 76 K HA -0.149 4.167 4.320 -0.007 0.000 0.208 76 K C 1.633 178.074 176.600 -0.266 0.000 1.048 76 K CA 1.262 57.337 56.287 -0.353 0.000 0.928 76 K CB 0.142 32.404 32.500 -0.398 0.000 0.713 76 K HN 0.093 nan 8.250 nan 0.000 0.442 77 V N 1.536 121.357 119.914 -0.156 0.000 2.407 77 V HA -0.239 3.877 4.120 -0.007 0.000 0.248 77 V C 2.182 178.227 176.094 -0.082 0.000 1.055 77 V CA 1.515 63.750 62.300 -0.109 0.000 1.049 77 V CB -0.343 31.427 31.823 -0.088 0.000 0.662 77 V HN 0.339 nan 8.190 nan 0.000 0.455 78 L N -0.263 120.933 121.223 -0.044 0.000 2.083 78 L HA -0.081 4.255 4.340 -0.007 0.000 0.209 78 L C 1.895 178.851 176.870 0.144 0.000 1.083 78 L CA 0.971 55.847 54.840 0.060 0.000 0.752 78 L CB -0.553 41.586 42.059 0.134 0.000 0.899 78 L HN 0.388 nan 8.230 nan 0.000 0.433 82 F N 1.535 121.493 119.950 0.012 0.000 2.802 82 F HA 0.457 4.979 4.527 -0.007 0.000 0.300 82 F C 1.730 177.543 175.800 0.021 0.000 1.168 82 F CA 0.873 58.889 58.000 0.026 0.000 1.433 82 F CB 0.187 39.206 39.000 0.032 0.000 1.115 82 F HN 0.268 nan 8.300 nan 0.000 0.582 83 A N -0.474 122.426 122.820 0.133 0.000 2.387 83 A HA 0.510 4.826 4.320 -0.007 0.000 0.234 83 A C 1.837 179.454 177.584 0.055 0.000 1.253 83 A CA 0.468 52.557 52.037 0.087 0.000 0.894 83 A CB -0.797 18.242 19.000 0.065 0.000 0.963 83 A HN 0.449 nan 8.150 nan 0.000 0.508 84 G N -0.397 108.424 108.800 0.035 0.000 2.176 84 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.252 84 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.252 84 G C 0.472 175.379 174.900 0.011 0.000 1.024 84 G CA 0.674 45.783 45.100 0.016 0.000 0.755 84 G HN 0.579 nan 8.290 nan 0.000 0.507 85 Q N -1.123 118.683 119.800 0.010 0.000 2.319 85 Q HA 0.387 4.723 4.340 -0.007 0.000 0.202 85 Q C 0.999 177.000 176.000 0.002 0.000 0.896 85 Q CA 0.192 56.006 55.803 0.018 0.000 0.942 85 Q CB 0.515 29.279 28.738 0.043 0.000 1.083 85 Q HN 0.621 nan 8.270 nan 0.000 0.510 86 L N 0.768 121.978 121.223 -0.021 0.000 2.317 86 L HA 0.240 4.576 4.340 -0.007 0.000 0.281 86 L C 1.113 177.965 176.870 -0.030 0.000 1.024 86 L CA -0.630 54.191 54.840 -0.031 0.000 0.810 86 L CB 1.348 43.372 42.059 -0.059 0.000 1.240 86 L HN 0.003 nan 8.230 nan 0.000 0.427 87 E N 1.682 121.869 120.200 -0.022 0.000 2.085 87 E HA -0.154 4.191 4.350 -0.007 0.000 0.194 87 E C 0.373 176.957 176.600 -0.026 0.000 0.994 87 E CA 1.436 57.825 56.400 -0.019 0.000 0.801 87 E CB 0.184 29.876 29.700 -0.013 0.000 0.743 87 E HN 0.394 nan 8.360 nan 0.000 0.453 88 K N 1.074 121.453 120.400 -0.036 0.000 2.323 88 K HA 0.280 4.596 4.320 -0.007 0.000 0.259 88 K C -2.665 173.896 176.600 -0.065 0.000 0.947 88 K CA -2.102 54.160 56.287 -0.042 0.000 0.819 88 K CB 1.710 34.189 32.500 -0.035 0.000 1.109 88 K HN -0.246 nan 8.250 nan 0.000 0.429 89 P HA -0.050 nan 4.420 nan 0.000 0.269 89 P C -0.790 176.440 177.300 -0.117 0.000 1.209 89 P CA -0.659 62.370 63.100 -0.118 0.000 0.776 89 P CB 0.734 32.374 31.700 -0.101 0.000 0.876 90 V N -0.421 119.394 119.914 -0.164 0.000 2.904 90 V HA 0.372 4.488 4.120 -0.007 0.000 0.305 90 V C 0.002 176.023 176.094 -0.122 0.000 1.067 90 V CA -0.679 61.540 62.300 -0.135 0.000 1.044 90 V CB 1.358 33.096 31.823 -0.142 0.000 1.050 90 V HN 0.364 nan 8.190 nan 0.000 0.475 91 D N 3.042 123.389 120.400 -0.087 0.000 2.374 91 D HA 0.312 4.948 4.640 -0.007 0.000 0.240 91 D C -0.233 176.005 176.300 -0.103 0.000 1.229 91 D CA 0.101 54.063 54.000 -0.064 0.000 0.895 91 D CB 0.470 41.245 40.800 -0.042 0.000 1.046 91 D HN 0.574 nan 8.370 nan 0.000 0.498 92 V N 4.607 124.438 119.914 -0.138 0.000 2.546 92 V HA 0.168 4.283 4.120 -0.007 0.000 0.284 92 V C 0.435 176.258 176.094 -0.451 0.000 1.050 92 V CA -0.710 61.402 62.300 -0.314 0.000 0.981 92 V CB 1.502 33.103 31.823 -0.370 0.000 0.990 92 V HN 0.442 nan 8.190 nan 0.000 0.474 93 Q N 4.399 123.965 119.800 -0.390 0.000 2.361 93 Q HA 0.410 4.746 4.340 -0.007 0.000 0.250 93 Q C -0.868 174.914 176.000 -0.364 0.000 1.023 93 Q CA 0.178 55.820 55.803 -0.269 0.000 0.915 93 Q CB 0.745 29.402 28.738 -0.136 0.000 1.238 93 Q HN 0.579 nan 8.270 nan 0.000 0.451 94 F N 1.546 121.507 119.950 0.018 0.000 2.399 94 F HA 0.285 4.809 4.527 -0.003 0.000 0.328 94 F C 1.176 176.974 175.800 -0.003 0.000 1.084 94 F CA -0.537 57.467 58.000 0.006 0.000 1.053 94 F CB 1.303 40.305 39.000 0.004 0.000 1.209 94 F HN 0.451 nan 8.300 nan 0.000 0.502 95 E N -0.251 120.069 120.200 0.201 0.000 2.469 95 E HA 0.590 4.936 4.350 -0.007 0.000 0.237 95 E C -1.553 175.100 176.600 0.088 0.000 0.840 95 E CA -1.118 55.346 56.400 0.106 0.000 0.894 95 E CB 1.785 31.519 29.700 0.057 0.000 1.681 95 E HN 0.546 nan 8.360 nan 0.000 0.401 96 E N -0.180 120.048 120.200 0.046 0.000 2.293 96 E HA 0.570 4.916 4.350 -0.007 0.000 0.270 96 E C -1.925 174.682 176.600 0.012 0.000 0.879 96 E CA -0.893 55.520 56.400 0.022 0.000 0.756 96 E CB 2.276 31.983 29.700 0.011 0.000 1.208 96 E HN 0.327 nan 8.360 nan 0.000 0.428 97 L N 1.805 123.029 121.223 0.001 0.000 2.614 97 L HA 0.447 4.783 4.340 -0.007 0.000 0.264 97 L C 0.056 176.916 176.870 -0.017 0.000 0.940 97 L CA 0.505 55.342 54.840 -0.006 0.000 0.903 97 L CB 1.786 43.843 42.059 -0.003 0.000 1.306 97 L HN 0.649 nan 8.230 nan 0.000 0.410 98 G N 3.172 111.961 108.800 -0.017 0.000 2.341 98 G HA2 0.044 4.000 3.960 -0.007 0.000 0.292 98 G HA3 0.044 4.000 3.960 -0.007 0.000 0.292 98 G C 1.101 175.984 174.900 -0.029 0.000 1.021 98 G CA 1.006 46.091 45.100 -0.024 0.000 0.905 98 G HN 2.268 nan 8.290 nan 0.000 0.508 99 G N -2.534 106.252 108.800 -0.023 0.000 2.159 99 G HA2 -0.168 3.787 3.960 -0.007 0.000 0.256 99 G HA3 -0.168 3.787 3.960 -0.007 0.000 0.256 99 G C 0.276 175.155 174.900 -0.034 0.000 0.977 99 G CA 0.743 45.827 45.100 -0.026 0.000 0.652 99 G HN 1.359 nan 8.290 nan 0.000 0.531 100 L N 1.700 122.901 121.223 -0.036 0.000 2.334 100 L HA 0.591 4.927 4.340 -0.007 0.000 0.273 100 L C -1.856 174.988 176.870 -0.042 0.000 1.013 100 L CA -2.530 52.283 54.840 -0.044 0.000 0.816 100 L CB 1.981 44.013 42.059 -0.045 0.000 1.278 100 L HN -0.129 nan 8.230 nan 0.000 0.431 101 P HA 0.147 nan 4.420 nan 0.000 0.276 101 P C -1.087 176.220 177.300 0.012 0.000 1.235 101 P CA -0.097 62.953 63.100 -0.083 0.000 0.772 101 P CB 1.048 32.558 31.700 -0.317 0.000 0.871 102 V N 1.592 121.579 119.914 0.121 0.000 3.074 102 V HA 0.555 4.671 4.120 -0.007 0.000 0.314 102 V C 0.036 176.253 176.094 0.204 0.000 1.117 102 V CA -1.359 61.015 62.300 0.123 0.000 1.014 102 V CB 1.996 33.847 31.823 0.047 0.000 1.057 102 V HN 0.268 nan 8.190 nan 0.000 0.438 103 I N 2.055 122.681 120.570 0.093 0.000 2.325 103 I HA 0.340 4.506 4.170 -0.007 0.000 0.291 103 I C 0.565 176.666 176.117 -0.026 0.000 1.019 103 I CA -0.296 61.001 61.300 -0.005 0.000 1.302 103 I CB 1.156 39.118 38.000 -0.063 0.000 1.401 103 I HN 0.747 nan 8.210 nan 0.000 0.485 104 K N 6.141 126.511 120.400 -0.050 0.000 2.484 104 K HA -0.058 4.258 4.320 -0.007 0.000 0.280 104 K C 0.024 176.599 176.600 -0.041 0.000 1.013 104 K CA 0.407 56.672 56.287 -0.037 0.000 1.029 104 K CB 0.297 32.769 32.500 -0.047 0.000 0.902 104 K HN 0.636 nan 8.250 nan 0.000 0.481 105 D N 0.289 120.673 120.400 -0.026 0.000 3.077 105 D HA -0.193 4.443 4.640 -0.007 0.000 0.212 105 D C -0.359 175.926 176.300 -0.024 0.000 1.125 105 D CA 1.287 55.272 54.000 -0.024 0.000 0.970 105 D CB -1.485 39.297 40.800 -0.029 0.000 1.110 105 D HN 0.692 nan 8.370 nan 0.000 0.419 106 A N 0.204 123.008 122.820 -0.025 0.000 2.507 106 A HA 0.238 4.553 4.320 -0.007 0.000 0.235 106 A C 1.621 179.195 177.584 -0.017 0.000 1.070 106 A CA 0.303 52.325 52.037 -0.026 0.000 0.768 106 A CB 0.272 19.253 19.000 -0.032 0.000 1.011 106 A HN 0.200 nan 8.150 nan 0.000 0.502 107 L N 1.358 122.572 121.223 -0.015 0.000 2.042 107 L HA 0.179 4.515 4.340 -0.007 0.000 0.210 107 L C 0.960 177.828 176.870 -0.004 0.000 1.076 107 L CA 2.600 57.437 54.840 -0.006 0.000 0.749 107 L CB -0.908 41.152 42.059 0.001 0.000 0.893 107 L HN 1.091 nan 8.230 nan 0.000 0.432 108 A N -1.305 121.508 122.820 -0.013 0.000 2.604 108 A HA 0.704 5.020 4.320 -0.007 0.000 0.295 108 A C -1.246 176.323 177.584 -0.025 0.000 1.067 108 A CA -0.617 51.414 52.037 -0.009 0.000 0.683 108 A CB 1.030 20.032 19.000 0.004 0.000 1.281 108 A HN 0.256 nan 8.150 nan 0.000 0.407 109 Q N 0.331 120.122 119.800 -0.015 0.000 2.304 109 Q HA 0.690 5.026 4.340 -0.007 0.000 0.270 109 Q C -1.595 174.399 176.000 -0.010 0.000 1.035 109 Q CA -0.219 55.572 55.803 -0.020 0.000 0.781 109 Q CB 2.689 31.422 28.738 -0.010 0.000 1.261 109 Q HN 0.617 nan 8.270 nan 0.000 0.444 110 I N 1.445 122.005 120.570 -0.016 0.000 2.500 110 I HA 0.296 4.461 4.170 -0.007 0.000 0.286 110 I C -0.686 175.419 176.117 -0.021 0.000 1.063 110 I CA -0.392 60.910 61.300 0.003 0.000 1.062 110 I CB 2.176 40.205 38.000 0.048 0.000 1.223 110 I HN 0.440 nan 8.210 nan 0.000 0.435 111 S N 4.518 120.193 115.700 -0.040 0.000 2.508 111 S HA 0.630 5.096 4.470 -0.007 0.000 0.284 111 S C -0.619 173.896 174.600 -0.142 0.000 1.192 111 S CA -0.530 57.619 58.200 -0.084 0.000 1.070 111 S CB 1.073 64.236 63.200 -0.061 0.000 1.004 111 S HN 0.619 nan 8.310 nan 0.000 0.493 112 C N 2.656 121.789 119.300 -0.280 0.000 2.802 112 C HA 0.598 5.054 4.460 -0.007 0.000 0.307 112 C C -0.736 174.047 174.990 -0.345 0.000 1.222 112 C CA -1.183 57.611 59.018 -0.374 0.000 1.580 112 C CB 1.695 29.008 27.740 -0.713 0.000 2.119 112 C HN 0.664 nan 8.230 nan 0.000 0.479 113 Q N 1.333 121.008 119.800 -0.209 0.000 2.307 113 Q HA 0.430 4.766 4.340 -0.007 0.000 0.262 113 Q C -0.556 175.403 176.000 -0.069 0.000 0.961 113 Q CA -0.387 55.345 55.803 -0.120 0.000 0.882 113 Q CB 1.913 30.616 28.738 -0.058 0.000 1.264 113 Q HN 0.622 nan 8.270 nan 0.000 0.446 114 V N 3.303 123.223 119.914 0.011 0.000 2.529 114 V HA -0.015 4.101 4.120 -0.007 0.000 0.292 114 V C 1.333 177.493 176.094 0.109 0.000 1.028 114 V CA 0.363 62.751 62.300 0.145 0.000 1.074 114 V CB 0.529 32.499 31.823 0.246 0.000 0.958 114 V HN 0.734 nan 8.190 nan 0.000 0.481 115 V N 1.298 121.280 119.914 0.114 0.000 3.604 115 V HA 0.426 4.542 4.120 -0.007 0.000 0.277 115 V C 0.474 176.615 176.094 0.078 0.000 1.399 115 V CA 0.340 62.686 62.300 0.076 0.000 1.034 115 V CB -0.442 31.411 31.823 0.050 0.000 0.824 115 V HN 0.851 nan 8.190 nan 0.000 0.439 116 N N 0.083 118.846 118.700 0.104 0.000 2.598 116 N HA 0.385 5.121 4.740 -0.007 0.000 0.263 116 N C -1.871 173.676 175.510 0.062 0.000 1.254 116 N CA -0.404 52.686 53.050 0.067 0.000 0.863 116 N CB 2.434 40.945 38.487 0.039 0.000 1.586 116 N HN 0.419 nan 8.380 nan 0.000 0.491 117 E N 2.588 122.779 120.200 -0.016 0.000 2.302 117 E HA 0.362 4.708 4.350 -0.007 0.000 0.263 117 E C -1.913 174.586 176.600 -0.169 0.000 0.897 117 E CA -0.607 55.695 56.400 -0.164 0.000 0.809 117 E CB 1.571 31.191 29.700 -0.134 0.000 1.270 117 E HN 0.203 nan 8.360 nan 0.000 0.410 118 V N 4.669 124.461 119.914 -0.204 0.000 2.407 118 V HA 0.249 4.365 4.120 -0.007 0.000 0.291 118 V C -0.023 175.984 176.094 -0.144 0.000 1.018 118 V CA -0.795 61.427 62.300 -0.130 0.000 0.842 118 V CB 1.463 33.238 31.823 -0.080 0.000 0.996 118 V HN 0.746 nan 8.190 nan 0.000 0.426 119 Q N 2.871 122.605 119.800 -0.110 0.000 2.332 119 Q HA 0.599 4.935 4.340 -0.007 0.000 0.263 119 Q C -0.202 175.771 176.000 -0.045 0.000 0.979 119 Q CA -0.126 55.628 55.803 -0.081 0.000 0.885 119 Q CB 1.260 29.962 28.738 -0.060 0.000 1.218 119 Q HN 0.952 nan 8.270 nan 0.000 0.405 120 A N 3.866 126.675 122.820 -0.018 0.000 2.599 120 A HA 0.584 4.900 4.320 -0.007 0.000 0.281 120 A C 0.306 177.907 177.584 0.028 0.000 1.137 120 A CA 0.058 52.093 52.037 -0.002 0.000 0.767 120 A CB 0.577 19.574 19.000 -0.006 0.000 1.266 120 A HN 1.058 nan 8.150 nan 0.000 0.420 121 G N 2.257 111.066 108.800 0.014 0.000 2.672 121 G HA2 -0.392 3.564 3.960 -0.007 0.000 0.324 121 G HA3 -0.392 3.564 3.960 -0.007 0.000 0.324 121 G C 0.763 175.697 174.900 0.058 0.000 1.286 121 G CA 1.060 46.175 45.100 0.024 0.000 1.004 121 G HN 0.670 nan 8.290 nan 0.000 0.548 122 D N 1.097 121.566 120.400 0.114 0.000 2.354 122 D HA 0.097 4.732 4.640 -0.007 0.000 0.216 122 D C 0.993 177.378 176.300 0.142 0.000 0.970 122 D CA 1.401 55.502 54.000 0.168 0.000 0.905 122 D CB -0.089 40.905 40.800 0.324 0.000 0.903 122 D HN 0.516 nan 8.370 nan 0.000 0.508 123 H N -2.660 116.409 119.070 -0.002 0.000 2.946 123 H HA 0.451 5.003 4.556 -0.007 0.000 0.365 123 H C -0.637 174.665 175.328 -0.045 0.000 1.197 123 H CA -0.584 55.464 56.048 -0.001 0.000 1.131 123 H CB 1.827 31.599 29.762 0.017 0.000 1.849 123 H HN -0.366 nan 8.280 nan 0.000 0.555 124 T N 2.357 116.927 114.554 0.027 0.000 2.824 124 T HA 0.429 4.775 4.350 -0.007 0.000 0.282 124 T C -0.433 174.138 174.700 -0.215 0.000 0.993 124 T CA -0.790 61.208 62.100 -0.170 0.000 0.967 124 T CB 0.559 69.222 68.868 -0.341 0.000 0.960 124 T HN 0.227 nan 8.240 nan 0.000 0.441 125 L N 3.704 124.776 121.223 -0.253 0.000 2.260 125 L HA 0.493 4.828 4.340 -0.007 0.000 0.289 125 L C -0.800 175.901 176.870 -0.282 0.000 1.057 125 L CA -0.633 54.117 54.840 -0.150 0.000 0.811 125 L CB 0.141 42.159 42.059 -0.069 0.000 1.184 125 L HN 0.571 nan 8.230 nan 0.000 0.429 126 F N 4.077 124.044 119.950 0.028 0.000 2.361 126 F HA 0.426 4.950 4.527 -0.006 0.000 0.364 126 F C 0.479 176.377 175.800 0.164 0.000 1.120 126 F CA -0.377 57.668 58.000 0.076 0.000 1.102 126 F CB 0.848 39.864 39.000 0.027 0.000 1.183 126 F HN 0.290 nan 8.300 nan 0.000 0.476 127 I N 3.056 123.793 120.570 0.279 0.000 2.371 127 I HA 0.462 4.628 4.170 -0.007 0.000 0.290 127 I C 0.657 176.937 176.117 0.271 0.000 1.028 127 I CA -0.153 61.285 61.300 0.230 0.000 1.345 127 I CB 0.942 39.011 38.000 0.115 0.000 1.407 127 I HN 0.679 nan 8.210 nan 0.000 0.501 128 G N 4.562 113.513 108.800 0.252 0.000 2.566 128 G HA2 0.421 4.377 3.960 -0.007 0.000 0.311 128 G HA3 0.421 4.377 3.960 -0.007 0.000 0.311 128 G C -1.245 173.669 174.900 0.024 0.000 1.322 128 G CA -0.452 44.706 45.100 0.098 0.000 0.969 128 G HN 0.626 nan 8.290 nan 0.000 0.490 129 E N 1.651 121.840 120.200 -0.019 0.000 2.200 129 E HA 0.392 4.738 4.350 -0.007 0.000 0.283 129 E C -0.256 176.315 176.600 -0.048 0.000 1.015 129 E CA -0.559 55.831 56.400 -0.016 0.000 0.819 129 E CB 1.287 30.983 29.700 -0.008 0.000 1.081 129 E HN 0.180 nan 8.360 nan 0.000 0.397 130 V N 4.874 124.774 119.914 -0.022 0.000 2.508 130 V HA 0.030 4.146 4.120 -0.007 0.000 0.281 130 V C 1.330 177.410 176.094 -0.025 0.000 1.041 130 V CA 0.629 62.914 62.300 -0.025 0.000 1.016 130 V CB 0.963 32.795 31.823 0.015 0.000 0.984 130 V HN 0.989 nan 8.190 nan 0.000 0.478 131 T N -0.202 114.329 114.554 -0.038 0.000 3.034 131 T HA 0.206 4.552 4.350 -0.007 0.000 0.248 131 T C 0.313 175.002 174.700 -0.018 0.000 1.040 131 T CA 0.104 62.188 62.100 -0.028 0.000 1.107 131 T CB 0.405 69.251 68.868 -0.037 0.000 0.932 131 T HN 0.623 nan 8.240 nan 0.000 0.474 132 D N 0.097 120.486 120.400 -0.019 0.000 2.753 132 D HA 0.558 5.194 4.640 -0.007 0.000 0.224 132 D C -1.347 174.951 176.300 -0.003 0.000 1.213 132 D CA -0.499 53.495 54.000 -0.010 0.000 0.833 132 D CB 2.755 43.547 40.800 -0.014 0.000 1.607 132 D HN 0.229 nan 8.370 nan 0.000 0.463 133 I N 1.007 121.579 120.570 0.004 0.000 2.686 133 I HA 0.341 4.507 4.170 -0.007 0.000 0.295 133 I C -0.833 175.289 176.117 0.008 0.000 1.114 133 I CA -0.620 60.686 61.300 0.011 0.000 1.038 133 I CB 2.706 40.718 38.000 0.020 0.000 1.238 133 I HN 0.016 nan 8.210 nan 0.000 0.420 134 K N 5.539 125.944 120.400 0.008 0.000 2.535 134 K HA 0.716 5.032 4.320 -0.007 0.000 0.250 134 K C -1.769 174.836 176.600 0.008 0.000 0.948 134 K CA -0.263 56.028 56.287 0.007 0.000 0.796 134 K CB 1.989 34.491 32.500 0.003 0.000 1.216 134 K HN 0.430 nan 8.250 nan 0.000 0.432 135 I N 2.150 122.726 120.570 0.009 0.000 2.646 135 I HA 0.486 4.652 4.170 -0.007 0.000 0.299 135 I C -0.010 176.111 176.117 0.008 0.000 1.036 135 I CA -0.585 60.721 61.300 0.011 0.000 1.074 135 I CB 2.394 40.404 38.000 0.017 0.000 1.258 135 I HN 0.749 nan 8.210 nan 0.000 0.430 136 T N -0.552 114.006 114.554 0.007 0.000 2.858 136 T HA 0.463 4.809 4.350 -0.007 0.000 0.285 136 T C -0.018 174.686 174.700 0.007 0.000 1.052 136 T CA -0.671 61.432 62.100 0.005 0.000 1.009 136 T CB 1.908 70.776 68.868 0.001 0.000 1.241 136 T HN 0.418 nan 8.240 nan 0.000 0.542 137 E N 0.425 120.628 120.200 0.006 0.000 2.496 137 E HA 0.198 4.544 4.350 -0.007 0.000 0.202 137 E C 0.168 176.772 176.600 0.006 0.000 1.021 137 E CA -0.167 56.238 56.400 0.007 0.000 1.015 137 E CB 0.243 29.947 29.700 0.006 0.000 1.102 137 E HN 0.599 nan 8.360 nan 0.000 0.452 138 Q N 0.540 120.344 119.800 0.005 0.000 2.492 138 Q HA 0.084 4.420 4.340 -0.007 0.000 0.238 138 Q C -0.114 175.892 176.000 0.009 0.000 1.045 138 Q CA 0.030 55.836 55.803 0.005 0.000 0.934 138 Q CB 0.710 29.449 28.738 0.002 0.000 1.276 138 Q HN 0.021 nan 8.270 nan 0.000 0.521 139 D N 1.867 122.272 120.400 0.010 0.000 2.264 139 D HA 0.240 4.876 4.640 -0.007 0.000 0.249 139 D C -2.228 174.085 176.300 0.021 0.000 1.070 139 D CA -1.344 52.665 54.000 0.015 0.000 0.912 139 D CB 0.856 41.665 40.800 0.015 0.000 1.193 139 D HN 0.254 nan 8.370 nan 0.000 0.427 140 P HA 0.180 nan 4.420 nan 0.000 0.286 140 P C -0.373 176.964 177.300 0.063 0.000 1.261 140 P CA -0.791 62.334 63.100 0.042 0.000 0.821 140 P CB 1.063 32.791 31.700 0.047 0.000 1.013 141 L N 3.660 124.926 121.223 0.071 0.000 2.410 141 L HA 0.189 4.525 4.340 -0.007 0.000 0.273 141 L C -0.487 176.495 176.870 0.187 0.000 1.152 141 L CA 0.367 55.279 54.840 0.121 0.000 0.855 141 L CB -0.622 41.493 42.059 0.094 0.000 1.129 141 L HN 0.244 nan 8.230 nan 0.000 0.463 142 L N 5.051 126.429 121.223 0.257 0.000 2.333 142 L HA 0.534 4.870 4.340 -0.007 0.000 0.269 142 L C -1.096 176.042 176.870 0.446 0.000 1.010 142 L CA -0.698 54.309 54.840 0.278 0.000 0.818 142 L CB 1.803 43.979 42.059 0.195 0.000 1.306 142 L HN 0.493 nan 8.230 nan 0.000 0.430 143 F N 2.541 122.597 119.950 0.178 0.000 2.536 143 F HA 0.638 5.160 4.527 -0.008 0.000 0.322 143 F C -1.283 174.624 175.800 0.178 0.000 1.144 143 F CA -0.838 57.236 58.000 0.122 0.000 0.924 143 F CB 1.566 40.577 39.000 0.018 0.000 1.181 143 F HN 0.227 nan 8.300 nan 0.000 0.438 144 F N 4.088 123.809 119.950 -0.382 0.000 2.604 144 F HA 0.401 4.923 4.527 -0.008 0.000 0.316 144 F C 0.197 175.774 175.800 -0.372 0.000 1.136 144 F CA -0.604 57.201 58.000 -0.325 0.000 0.989 144 F CB 1.860 40.679 39.000 -0.300 0.000 1.258 144 F HN 0.387 nan 8.300 nan 0.000 0.451 145 S N 3.786 118.777 115.700 -1.182 0.000 3.581 145 S HA -0.081 4.385 4.470 -0.007 0.000 0.354 145 S C 1.062 175.307 174.600 -0.591 0.000 1.059 145 S CA 1.629 59.298 58.200 -0.886 0.000 1.060 145 S CB -1.756 60.908 63.200 -0.894 0.000 0.908 145 S HN 2.379 nan 8.310 nan 0.000 0.475 146 G N -0.468 107.858 108.800 -0.791 0.000 2.162 146 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.260 146 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.260 146 G C -0.174 174.338 174.900 -0.647 0.000 0.976 146 G CA 0.866 45.570 45.100 -0.660 0.000 0.655 146 G HN 0.666 nan 8.290 nan 0.000 0.533 147 K N -0.978 118.962 120.400 -0.766 0.000 2.443 147 K HA 0.569 4.885 4.320 -0.007 0.000 0.251 147 K C -0.811 175.581 176.600 -0.347 0.000 0.972 147 K CA -1.038 55.004 56.287 -0.409 0.000 0.833 147 K CB 1.480 33.837 32.500 -0.239 0.000 1.317 147 K HN 0.041 nan 8.250 nan 0.000 0.441 148 Y N 1.363 121.682 120.300 0.032 0.000 2.346 148 Y HA 0.178 4.726 4.550 -0.004 0.000 0.330 148 Y C 0.808 176.609 175.900 -0.166 0.000 1.178 148 Y CA 0.392 58.557 58.100 0.107 0.000 1.331 148 Y CB 0.582 39.115 38.460 0.121 0.000 1.253 148 Y HN 0.357 nan 8.280 nan 0.000 0.529 149 H N 0.849 120.075 119.070 0.261 0.000 2.960 149 H HA 0.436 4.988 4.556 -0.006 0.000 0.338 149 H C -1.118 174.280 175.328 0.116 0.000 1.261 149 H CA -0.993 55.142 56.048 0.145 0.000 1.136 149 H CB 2.212 32.033 29.762 0.099 0.000 1.875 149 H HN 0.588 nan 8.280 nan 0.000 0.550 150 Q N 0.678 120.612 119.800 0.223 0.000 2.451 150 Q HA 0.414 4.750 4.340 -0.007 0.000 0.281 150 Q C -0.552 175.494 176.000 0.077 0.000 1.099 150 Q CA -0.972 54.903 55.803 0.120 0.000 0.806 150 Q CB 3.175 31.961 28.738 0.081 0.000 1.419 150 Q HN 0.326 nan 8.270 nan 0.000 0.427 151 L N 1.498 122.745 121.223 0.041 0.000 2.453 151 L HA 0.219 4.554 4.340 -0.007 0.000 0.272 151 L C 0.342 177.216 176.870 0.006 0.000 1.182 151 L CA -0.336 54.509 54.840 0.007 0.000 0.858 151 L CB 0.375 42.435 42.059 0.002 0.000 1.120 151 L HN 0.682 nan 8.230 nan 0.000 0.474 152 A N 4.368 127.182 122.820 -0.010 0.000 2.524 152 A HA 0.163 4.479 4.320 -0.007 0.000 0.250 152 A C 0.074 177.654 177.584 -0.005 0.000 1.078 152 A CA 0.096 52.128 52.037 -0.008 0.000 0.761 152 A CB 0.155 19.143 19.000 -0.020 0.000 1.012 152 A HN 0.819 nan 8.150 nan 0.000 0.500 153 Q N 0.000 119.800 119.800 -0.000 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 153 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 153 Q CB 0.000 28.740 28.738 0.004 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481